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Summary Geometry Related PDB entries

RND

Summary

Name:	N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide
Formula:	C25 H29 N5 O
Formal charge:	0
Formula weight:	415.531 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide
OpenEye OEToolkits	1.7.6	(2S)-2-azanyl-3-(1H-indol-3-yl)-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC3CCN(Cc1cnc2ccccc12)CC3)C(N)Cc5c4ccccc4nc5
InChI	InChI	1.03	InChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/t22-/m0/s1
InChIKey	InChI	1.03	YLGBZXMOCLUOKZ-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45
SMILES	CACTVS	3.385	N[CH](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cccc5)N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cccc5)N

222415

数据于2024-07-10公开中

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