English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

JNH

Summary

Name:	1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
Formula:	C20 H25 N3 O
Formal charge:	0
Formula weight:	323.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-biphenyl-4-yl-1-oxopropan-2-amine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCCC1CN)C(N)Cc3ccc(c2ccccc2)cc3
SMILES_CANONICAL	CACTVS	3.341	NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(cc2)c3ccccc3
SMILES	CACTVS	3.341	NC[CH]1CCCN1C(=O)[CH](N)Cc2ccc(cc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C@H]3CN)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3CN)N
InChI	InChI	1.03	InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
InChIKey	InChI	1.03	MUUVLSCVDXKQQV-OALUTQOASA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon