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Summary Geometry Related PDB entries

EC4

Summary

Name:	6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
Formula:	C25 H27 Cl2 N5 O
Formal charge:	0
Formula weight:	484.421 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-3-(6-chloranyl-1~{H}-indol-3-yl)-~{N}-[1-[(5-chloranyl-1~{H}-indol-3-yl)methyl]piperidin-4-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4cc(CC(C(NC3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4cc(Cl)cc5
InChI	InChI	1.03	InChI=1S/C25H27Cl2N5O/c26-17-2-4-23-21(10-17)16(13-29-23)14-32-7-5-19(6-8-32)31-25(33)22(28)9-15-12-30-24-11-18(27)1-3-20(15)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
InChIKey	InChI	1.03	AQHKBYHDRXLQLW-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
SMILES	CACTVS	3.385	N[CH](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1Cl)[nH]cc2CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N

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