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Summary Geometry Related PDB entries

M04

Summary

Name:	1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
Formula:	C19 H22 Cl N5
Formal charge:	0
Formula weight:	355.864 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
OpenEye OEToolkits	1.5.0	[4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN
SMILES_CANONICAL	CACTVS	3.341	NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
SMILES	CACTVS	3.341	NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
InChI	InChI	1.03	InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
InChIKey	InChI	1.03	KCWPSUKJCKZEAO-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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