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Summary Geometry Related PDB entries

D15

Summary

Name:	N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
Formula:	C24 H22 Cl N5 O2
Formal charge:	0
Formula weight:	447.917 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
OpenEye OEToolkits	1.5.0	N-[5-[[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino]-1H-indazol-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1)C(C(=O)Nc2cc3c(cc2)nnc3NC(=O)c4ccccc4)CCN
SMILES_CANONICAL	CACTVS	3.341	NCC[C@H](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c4cccc(Cl)c4
SMILES	CACTVS	3.341	NCC[CH](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c4cccc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)[C@@H](CCN)c4cccc(c4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)C(CCN)c4cccc(c4)Cl
InChI	InChI	1.03	InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
InChIKey	InChI	1.03	JDGOPNUGILVNJZ-IBGZPJMESA-N

222415

PDB entries from 2024-07-10

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