98B

(1S)-1-phenylethanamine

Created:	2015-03-04
Last modified:	2016-04-06

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2 entries where 98B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	1
Bond Count	20
Aromatic Bond Count	6

2D diagram of 98B

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Chemical Component Summary
Name	(1S)-1-phenylethanamine
Systematic Name (OpenEye OEToolkits)	(1S)-1-phenylethanamine
Formula	C₈ H₁₁ N
Molecular Weight	121.18
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(C)c1ccccc1
SMILES	CACTVS	3.385	C[CH](N)c1ccccc1
SMILES	OpenEye OEToolkits	1.9.2	CC(c1ccccc1)N
Canonical SMILES	CACTVS	3.385	C[C@H](N)c1ccccc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H](c1ccccc1)N
InChI	InChI	1.03	InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
InChIKey	InChI	1.03	RQEUFEKYXDPUSK-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	75818
ChEMBL	CHEMBL282700
ChEBI	CHEBI:35321
CCDC/CSD	DENSEV, AVUKOR, DENSIZ, BUCDAG01, DESFIR, DENSOF, DENSIZ01, BUSHED, BUCDAG, COVLIK, AROZIQ, DEZYIS, BUCDOU, COVLAC, DENSUL, BUQDOG, DESFUD, AFINEJ, BABBUE, BECVUC, AFONAK, BUCDEK, BIFTIW01, DESFIR01, ACOSIV, BIFTIW, AYOWUH, ACETIN, CELWEY, ASOMOK, CEFZUJ, BEPCUX, DEZYOY, CUXZIF, DAZSON, DAJYIW, AFINEJ01

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.