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Summary Geometry Related PDB entries

J0G

Summary

Name:	2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
Formula:	C23 H26 N4 O2
Formal charge:	0
Formula weight:	390.478 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
OpenEye OEToolkits	2.0.6	2-(2-azanylethylamino)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)ccc3)C
InChI	InChI	1.03	InChI=1S/C23H26N4O2/c1-16(18-4-3-5-20(14-18)29-2)27-23(28)21-7-6-19(15-22(21)26-13-10-24)17-8-11-25-12-9-17/h3-9,11-12,14-16,26H,10,13,24H2,1-2H3,(H,27,28)/t16-/m1/s1
InChIKey	InChI	1.03	DVHXGAIYRHHWGU-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3
SMILES	CACTVS	3.385	COc1cccc(c1)[CH](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3
SMILES	OpenEye OEToolkits	2.0.6	CC(c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3

222624

数据于2024-07-17公开中

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