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Summary Geometry Related PDB entries

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Summary

Name:	N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
Formula:	C35 H38 Cl2 N6 O
Formal charge:	0
Formula weight:	629.622 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.6.1	[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
SMILES	CACTVS	3.352	CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6
SMILES	OpenEye OEToolkits	1.7.0	CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6
InChI	InChI	1.03	InChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1
InChIKey	InChI	1.03	LWWQYOWAPGRPRH-NDEPHWFRSA-N

222415

數據於2024-07-10公開中

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