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Summary Geometry Related PDB entries

XM1

Summary

Name:	(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
Formula:	C20 H23 Cl N6 O
Formal charge:	0
Formula weight:	398.889 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-amino-2-(4-chlorobenzyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits	1.7.0	(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN
SMILES_CANONICAL	CACTVS	3.370	NC[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.370	NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl
InChI	InChI	1.03	InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1
InChIKey	InChI	1.03	IYQSFRNHWXBIKV-HNNXBMFYSA-N

222415

건을2024-07-10부터공개중

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