Chemie Search results for query - 日本蛋白质结构数据库

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 39969 results BIRD

UEQ

UEQ
Name:	4-[[(3R)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Formula:	C34 H42 N6 O2
SMILES:	O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[CH]5C7CC7)cc4
InChi:	InChI=1S/C34H42N6O2/c41-32(28-10-8-26(9-11-28)20-40-22-33(14-4-15-33)31(40)27-12-13-27)36-21-34(42)16-5-17-39(23-34)30-18-29(37-24-38-30)35-19-25-6-2-1-3-7-25/h1-3,6-11,18,24,27,31,42H,4-5,12-17,19-23H2,(H,36,41)(H,35,37,38)/t31-,34-/m1/s1
Synonyms:	4-[[(3~{R})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Definition date:	2021-02-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[[(3~{R})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

UEW

UEW
Name:	N-(((R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-(((S)-1-isopropyl-2-azaspiro[3.3]heptan-2-yl)methyl)benzamide
Formula:	C34 H44 N6 O2
SMILES:	CC(C)[CH]1N(Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
InChi:	InChI=1S/C34H44N6O2/c1-25(2)31-33(14-6-15-33)22-40(31)20-27-10-12-28(13-11-27)32(41)36-21-34(42)16-7-17-39(23-34)30-18-29(37-24-38-30)35-19-26-8-4-3-5-9-26/h3-5,8-13,18,24-25,31,42H,6-7,14-17,19-23H2,1-2H3,(H,36,41)(H,35,37,38)/t31-,34+/m0/s1
Synonyms:	~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
Definition date:	2021-02-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

UEZ

UEZ
Name:	(R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperidin-1-yl)methyl)naphthalen-1-yl)amino)methyl)piperidin-3-ol
Formula:	C35 H44 N6 O
SMILES:	CC1(C)CCN(CC1)Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2
InChi:	InChI=1S/C35H44N6O/c1-34(2)15-18-40(19-16-34)23-28-12-13-30-29(20-28)10-6-11-31(30)37-24-35(42)14-7-17-41(25-35)33-21-32(38-26-39-33)36-22-27-8-4-3-5-9-27/h3-6,8-13,20-21,26,37,42H,7,14-19,22-25H2,1-2H3,(H,36,38,39)/t35-/m1/s1
Synonyms:	(3~{R})-3-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]naphthalen-1-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol
Definition date:	2021-02-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(3~{R})-3-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]naphthalen-1-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol

V9T

V9T
Name:	4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
Formula:	C28 H38 N6 O3
SMILES:	CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2
InChi:	InChI=1S/C28H38N6O3/c1-29-23-13-24(32-18-31-23)33-11-3-10-28(37,17-33)15-30-26(36)21-7-4-19(12-22(21)35)14-34-16-27(8-2-9-27)25(34)20-5-6-20/h4,7,12-13,18,20,25,35,37H,2-3,5-6,8-11,14-17H2,1H3,(H,30,36)(H,29,31,32)/t25-,28+/m0/s1
Definition date:	2021-05-03
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

V9W

V9W
Name:	(3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol
Formula:	C32 H41 N7 O
SMILES:	CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)nc3c2
InChi:	InChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1
Definition date:	2021-05-03
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol

T8W

T8W
Name:	4-[[49,50,51,52,53,54,55,56-octahydroxy-11,17,23,29,35,41,47-heptakis[(4-sulfonatophenyl)methyl]-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaenyl]methyl]benzenesulfonate
Formula:	C112 H88 O32 S8
SMILES:	Oc1c2Cc3cc(Cc4ccc(cc4)[S]([O-])(=O)=O)cc(Cc5cc(Cc6ccc(cc6)[S]([O-])(=O)=O)cc(Cc7cc(Cc8ccc(cc8)[S]([O-])(=O)=O)cc(Cc9cc(Cc%10ccc(cc%10)[S]([O-])(=O)=O)cc(Cc%11cc(Cc%12ccc(cc%12)[S]([O-])(=O)=O)cc(Cc%13cc(Cc%14ccc(cc%14)[S]([O-])(=O)=O)cc(Cc%15cc(Cc%16ccc(cc%16)[S]([O-])(=O)=O)cc(Cc1cc(Cc%17ccc(cc%17)[S]([O-])(=O)=O)c2)c%15O)c%13O)c%11O)c9O)c7O)c5O)c3O
InChi:	InChI=1S/C112H96O32S8/c113-105-81-41-73(33-65-1-17-97(18-2-65)145(121,122)123)42-82(105)58-84-44-75(35-67-5-21-99(22-6-67)147(127,128)129)46-86(107(84)115)60-88-48-77(37-69-9-25-101(26-10-69)149(133,134)135)50-90(109(88)117)62-92-52-79(39-71-13-29-103(30-14-71)151(139,140)141)54-94(111(92)119)64-96-56-80(40-72-15-31-104(32-16-72)152(142,143)144)55-95(112(96)120)63-93-53-78(38-70-11-27-102(28-12-70)150(136,137)138)51-91(110(93)118)61-89-49-76(36-68-7-23-100(24-8-68)148(130,131)132)47-87(108(89)116)59-85-45-74(43-83(57-81)106(85)114)34-66-3-19-98(20-4-66)146(124,125)126/h1-32,41-56,113-120H,33-40,57-64H2,(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,136,137,138)(H,139,140,141)(H,142,143,144)/p-8
Synonyms:	p-benzyl-sulfonato-calix[8]arene-PEG pseudorotaxane
Definition date:	2020-12-18
Last modified:	2021-10-15
Release date:	2021-10-20

T8Z

T8Z
Name:	2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole
Formula:	C20 H21 N7
SMILES:	Cn1nncc1c2[nH]c3cc(CN4CCC[CH]4c5ccncc5)ccc3n2
InChi:	InChI=1S/C20H21N7/c1-26-19(12-22-25-26)20-23-16-5-4-14(11-17(16)24-20)13-27-10-2-3-18(27)15-6-8-21-9-7-15/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,23,24)/t18-/m0/s1
Synonyms:	2-(3-methyl-1,2,3-triazol-4-yl)-6-[[(2~{S})-2-pyridin-4-ylpyrrolidin-1-yl]methyl]-1~{H}-benzimidazole
Definition date:	2020-12-18
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	2-(3-methyl-1,2,3-triazol-4-yl)-6-[[(2~{S})-2-pyridin-4-ylpyrrolidin-1-yl]methyl]-1~{H}-benzimidazole

VA8

VA8
Name:	~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide
Formula:	C33 H42 N8 O2
SMILES:	CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4
InChi:	InChI=1S/C33H42N8O2/c1-32(2)12-15-40(16-13-32)19-24-7-9-25(10-8-24)31(42)35-20-33(43)11-4-14-41(21-33)29-17-28(37-23-38-29)34-18-26-5-3-6-27-30(26)39-22-36-27/h3,5-10,17,22-23,43H,4,11-16,18-21H2,1-2H3,(H,35,42)(H,36,39)(H,34,37,38)/t33-/m1/s1
Definition date:	2021-05-04
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide

RM5

RM5
Name:	1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
Formula:	C20 H27 Cl N2 O5 S
SMILES:	CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O
InChi:	InChI=1S/C20H27ClN2O5S/c1-11(2)15-8-14(21)9-16(12(3)4)18(15)22-19(24)23-29(26,27)17-7-13(10-28-17)20(5,6)25/h7-12,25H,1-6H3,(H2,22,23,24)
Definition date:	2020-10-09
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea

Y1W

Y1W
Name:	(1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol
Formula:	C25 H27 F N2 O6
SMILES:	OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c2cc(OC)ccc2ncc1F
InChi:	InChI=1S/C25H27FN2O6/c1-30-17-3-4-20-18(9-17)25(19(26)12-28-20)21(29)10-24-33-13-16(14-34-24)27-11-15-2-5-22-23(8-15)32-7-6-31-22/h2-5,8-9,12,16,21,24,27,29H,6-7,10-11,13-14H2,1H3/t16-,21-,24-/m0/s1
Definition date:	2021-05-26
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol

VAQ

VAQ
Name:	4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Formula:	C34 H42 N6 O3
SMILES:	Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC[C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
InChi:	InChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1
Definition date:	2021-05-04
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

VAT

VAT
Name:	4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Formula:	C32 H40 N6 O2
SMILES:	O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCCC6)C5)cc4
InChi:	InChI=1S/C32H40N6O2/c39-30(27-11-9-26(10-12-27)19-37-21-31(22-37)13-4-5-14-31)34-20-32(40)15-6-16-38(23-32)29-17-28(35-24-36-29)33-18-25-7-2-1-3-8-25/h1-3,7-12,17,24,40H,4-6,13-16,18-23H2,(H,34,39)(H,33,35,36)/t32-/m1/s1
Definition date:	2021-05-04
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

ZMY

ZMY
Name:	(9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one
Formula:	C26 H20 F6 N6 O2
SMILES:	FC(F)(F)c1ncc2c3cnc(NCc4c(F)ccc5OCCc45)n4cnc(c34)C(=O)N(CC(C)(F)F)Cc2c1
InChi:	InChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35)
Definition date:	2021-05-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

VB2

VB2
Name:	4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
Formula:	C26 H38 N6 O3
SMILES:	CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2
InChi:	InChI=1S/C26H38N6O3/c1-25(2)8-11-31(12-9-25)15-19-5-6-20(21(33)13-19)24(34)28-16-26(35)7-4-10-32(17-26)23-14-22(27-3)29-18-30-23/h5-6,13-14,18,33,35H,4,7-12,15-17H2,1-3H3,(H,28,34)(H,27,29,30)/t26-/m0/s1
Definition date:	2021-05-04
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

VB5

VB5
Name:	4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
Formula:	C26 H38 N6 O3
SMILES:	CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2
InChi:	InChI=1S/C26H38N6O3/c1-25(2)8-11-31(12-9-25)15-19-5-6-20(21(33)13-19)24(34)28-16-26(35)7-4-10-32(17-26)23-14-22(27-3)29-18-30-23/h5-6,13-14,18,33,35H,4,7-12,15-17H2,1-3H3,(H,28,34)(H,27,29,30)/t26-/m1/s1
Definition date:	2021-05-04
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

VB8

VB8
Name:	4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Formula:	C33 H44 N6 O2 S
SMILES:	CSc1cc(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
InChi:	InChI=1S/C33H44N6O2S/c1-32(2)13-16-38(17-14-32)21-26-10-11-27(28(18-26)42-3)31(40)35-22-33(41)12-7-15-39(23-33)30-19-29(36-24-37-30)34-20-25-8-5-4-6-9-25/h4-6,8-11,18-19,24,41H,7,12-17,20-23H2,1-3H3,(H,35,40)(H,34,36,37)/t33-/m1/s1
Definition date:	2021-05-04
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

ZNG

ZNG
Name:	(9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one
Formula:	C24 H15 F4 N5 O2
SMILES:	FC(F)(F)c1ccc2c3cnc(NCc4c(F)ccc5occc45)n4cnc(c34)C(=O)NCc2c1
InChi:	InChI=1S/C24H15F4N5O2/c25-18-3-4-19-15(5-6-35-19)16(18)9-30-23-31-10-17-14-2-1-13(24(26,27)28)7-12(14)8-29-22(34)20-21(17)33(23)11-32-20/h1-7,10-11H,8-9H2,(H,29,34)(H,30,31)
Definition date:	2021-05-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

RN5

RN5
Name:	4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
Formula:	C27 H24 N2 O3 S
SMILES:	C[CH]1C[CH](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O
InChi:	InChI=1S/C27H24N2O3S/c1-16-13-24(28-22-9-7-19-11-12-33-26(19)15-22)23-14-21(8-10-25(23)29(16)17(2)30)18-3-5-20(6-4-18)27(31)32/h3-12,14-16,24,28H,13H2,1-2H3,(H,31,32)/t16-,24+/m0/s1
Synonyms:	4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid
Definition date:	2020-10-09
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid

V0K

V0K
Name:	1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide
Formula:	C34 H26 F2 N6 O4
SMILES:	CC1=CC=C(C(=O)N[CH](C(=O)Nc2ccc3NC(=O)C(=Cc4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6
InChi:	InChI=1S/C34H26F2N6O4/c1-19-7-10-24(34(46)42(19)17-20-8-11-27(35)28(36)13-20)31(43)41-30(21-5-3-2-4-6-21)33(45)39-22-9-12-29-25(14-22)26(32(44)40-29)15-23-16-37-18-38-23/h2-16,18,30H,17H2,1H3,(H,37,38)(H,39,45)(H,40,44)(H,41,43)/b26-15+/t30-/m1/s1
Definition date:	2021-04-01
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide

T1B

T1B
Name:	5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole
Formula:	C12 H13 N5
SMILES:	CCc1ccc2[nH]c(nc2c1)c3cnnn3C
InChi:	InChI=1S/C12H13N5/c1-3-8-4-5-9-10(6-8)15-12(14-9)11-7-13-16-17(11)2/h4-7H,3H2,1-2H3,(H,14,15)
Definition date:	2020-12-10
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole

T1E

T1E
Name:	1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine
Formula:	C16 H26 N4 O2
SMILES:	CNC(NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC
InChi:	InChI=1S/C16H26N4O2/c1-17-16(18-2)19-12-5-7-20(8-6-12)13-9-14(21-3)11-15(10-13)22-4/h9-12H,5-8H2,1-4H3,(H2,17,18,19)
Definition date:	2020-12-10
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine

T1H

T1H
Name:	2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide
Formula:	C21 H30 N10 O
SMILES:	CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC
InChi:	InChI=1S/C21H30N10O/c1-22-21(23-2)26-15-6-8-31(9-7-15)13-19(32)24-11-14-4-5-16-17(10-14)28-20(27-16)18-12-25-29-30(18)3/h4-5,10,12,15H,6-9,11,13H2,1-3H3,(H,24,32)(H,27,28)(H2,22,23,26)
Definition date:	2020-12-10
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide

5ZK

5ZK
Name:	~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C7 H9 N5
SMILES:	CNc1ncnc2c(C)n[nH]c12
InChi:	InChI=1S/C7H9N5/c1-4-5-6(12-11-4)7(8-2)10-3-9-5/h3H,1-2H3,(H,11,12)(H,8,9,10)
Definition date:	2021-07-21
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

7RN

7RN
Name:	N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
Formula:	C10 H11 N3 O S
SMILES:	CNC(=O)c1cc([nH]n1)c2sc(C)cc2
InChi:	InChI=1S/C10H11N3OS/c1-6-3-4-9(15-6)7-5-8(13-12-7)10(14)11-2/h3-5H,1-2H3,(H,11,14)(H,12,13)
Definition date:	2021-08-23
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-methyl-5-(5-methylthiophen-2-yl)-1~{H}-pyrazole-3-carboxamide

7RX

7RX
Name:	(R)-homoproline
Formula:	C6 H11 N O2
SMILES:	OC(=O)C[CH]1CCCN1
InChi:	InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
Synonyms:	2-[(2R)-pyrrolidin-2-yl]ethanoic acid
Definition date:	2021-08-24
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	2-[(2~{R})-pyrrolidin-2-yl]ethanoic acid

<350 351 352 353 354 355 356357358 359 360 361 362 363 364 365 >

223790

数据于2024-08-14公开中

PDB statistics

PDBj update info

Contact PDBj

numon