CPQ

N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE

Created:	2001-03-30
Last modified:	2021-03-01

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15 entries where CPQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	135
Chiral Atom Count	18
Bond Count	138
Aromatic Bond Count	0

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Chemical Component Summary
Name	N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE
Synonyms	DEOXY-BIGCHAP
Systematic Name (OpenEye OEToolkits)	(2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide
Formula	C₄₂ H₇₅ N₃ O₁₅
Molecular Weight	862.056
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCCN(C(=O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO
SMILES	CACTVS	3.341	C[CH](CCC(=O)N(CCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO)CCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
SMILES	OpenEye OEToolkits	1.5.0	CC(CCC(=O)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Canonical SMILES	CACTVS	3.341	C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI	InChI	1.03	InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChIKey	InChI	1.03	OJSUWTDDXLCUFR-HGZMBBKESA-N

Drug Info: DrugBank

DrugBank ID	DB01890
Name	N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide
Groups	experimental
Synonyms	N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide D-Gluconamide, N,N'-((((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)imino)di-3,1-propanediyl)bis- Deoxy-bigchap N,N'-((((3alpha,5beta,12alpha)-3,12-Dihydroxy-24-oxocholan-24-yl)imino)di-3,1-propandiyl)bis-D-gluconamide
CAS number	86303-23-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Insulin-like growth factor I	MGKISSLPTQLFKCCFCDFLKVKMHTMSSSHLFYLALCLLTFTSSATAGP...	unknown
Peroxisome proliferator-activated receptor alpha	MVDTESPLCPLSPLEAGDLESPLSEEFLQEMGNIQEISQSIGEDSSGSFG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682