Chemie クエリの検索結果 - 日本蛋白質構造データバンク

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PDB ウェブページステータス検索化合物検索: 36826 件 BIRD

OWT

OWT
表記:	~{N}-[(5~{S})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
組成式:	C45 H55 F N10 O13
SMILES:	CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
InChi:	InChI=1S/C45H55FN10O13/c1-28(57)48-24-31-26-56(45(66)69-31)30-11-12-36(34(46)22-30)53-14-16-54(17-15-53)39(60)27-68-21-20-67-19-18-55-25-29(51-52-55)23-49-44(65)35(50-43(64)33-7-5-10-38(59)41(33)62)8-2-3-13-47-42(63)32-6-4-9-37(58)40(32)61/h4-7,9-12,22,25,31,35,58-59,61-62H,2-3,8,13-21,23-24,26-27H2,1H3,(H,47,63)(H,48,57)(H,49,65)(H,50,64)/t31?,35-/m0/s1
定義日:	2020-04-06
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	~{N}-[(5~{S})-6-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide

X71

X71
表記:	tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C32 H41 N3 O3 S
SMILES:	C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(OC(C)(C)C)=O)Cc3ccccc3
InChi:	InChI=1S/C32H41N3O3S/c1-32(2,3)38-31(37)35-29(21-26-14-8-5-9-15-26)24-39-23-28(20-25-12-6-4-7-13-25)30(36)34-19-11-17-27-16-10-18-33-22-27/h4-10,12-16,18,22,28-29H,11,17,19-21,23-24H2,1-3H3,(H,34,36)(H,35,37)/t28-,29-/m0/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X74

X74
表記:	tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:	C35 H41 N3 O3 S
SMILES:	CC(OC(NC(CSC(C(NCCCc1cnccc1)=O)Cc2ccccc2)Cc3cccc4c3cccc4)=O)(C)C
InChi:	InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m1/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

X7D

X7D
表記:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:	C35 H41 N3 O3 S
SMILES:	CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC(C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C
InChi:	InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m0/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

X7J

X7J
表記:	tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C31 H39 N3 O3 S
SMILES:	C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cnccc2)=O)Cc3ccccc3
InChi:	InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28-/m1/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X7M

X7M
表記:	tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C31 H39 N3 O3 S
SMILES:	C(C(C(=O)NCCCc1cnccc1)SCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c3ccccc3
InChi:	InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28-/m0/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X7P

X7P
表記:	tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C31 H39 N3 O3 S
SMILES:	C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O
InChi:	InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m1/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

QZV

QZV
表記:	2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid
組成式:	C46 H40 N2 O10
SMILES:	c6c(C#Cc2c(CC(O)=O)c1c(ccc(C)c1)o2)ccc(C(NCCOCCOCCNC(=O)c3ccc(cc3)C#Cc4oc5c(c4CC(O)=O)cc(cc5)C)=O)c6
InChi:	InChI=1S/C46H40N2O10/c1-29-3-15-39-35(25-29)37(27-43(49)50)41(57-39)17-9-31-5-11-33(12-6-31)45(53)47-19-21-55-23-24-56-22-20-48-46(54)34-13-7-32(8-14-34)10-18-42-38(28-44(51)52)36-26-30(2)4-16-40(36)58-42/h3-8,11-16,25-26H,19-24,27-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)
定義日:	2020-01-20
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid

Z7G

Z7G
表記:	{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol
組成式:	C17 H18 Cl2 O3
SMILES:	c1(c(Cl)cc(cc1Cl)CO)Oc2ccc(c(c2)C(C)C)OC
InChi:	InChI=1S/C17H18Cl2O3/c1-10(2)13-8-12(4-5-16(13)21-3)22-17-14(18)6-11(9-20)7-15(17)19/h4-8,10,20H,9H2,1-3H3
定義日:	2020-12-04
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol

Z7H

Z7H
表記:	N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide
組成式:	C23 H22 Cl2 N2 O3
SMILES:	c1(cnccc1)CC(Nc3cc(c(Oc2ccc(c(c2)C(C)C)OC)c(c3)Cl)Cl)=O
InChi:	InChI=1S/C23H22Cl2N2O3/c1-14(2)18-12-17(6-7-21(18)29-3)30-23-19(24)10-16(11-20(23)25)27-22(28)9-15-5-4-8-26-13-15/h4-8,10-14H,9H2,1-3H3,(H,27,28)
定義日:	2020-12-04
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide

Z7I

Z7I
表記:	N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide
組成式:	C23 H29 Cl2 N3 O5 S
SMILES:	c1(c(ncc(c1)Oc2c(Cl)cc(cc2Cl)NC(=O)CC3CCN(S(C)(=O)=O)CC3)OC)C(C)C
InChi:	InChI=1S/C23H29Cl2N3O5S/c1-14(2)18-12-17(13-26-23(18)32-3)33-22-19(24)10-16(11-20(22)25)27-21(29)9-15-5-7-28(8-6-15)34(4,30)31/h10-15H,5-9H2,1-4H3,(H,27,29)
定義日:	2020-12-04
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide

U9V

U9V
表記:	pentadecyl(tetradecyl)peroxyanhydride
組成式:	C33 H64 O4
SMILES:	O(C(=O)CCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCC
InChi:	InChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)37-31-30-36-32(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
定義日:	2020-05-05
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	2-(pentadecanoyloxy)ethyl hexadecanoate

T4H

T4H
表記:	3-Chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
組成式:	C12 H11 Cl N2 O3 S
SMILES:	Clc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O
InChi:	InChI=1S/C12H11ClN2O3S/c13-9-3-1-2-8(6-9)11(17)14-4-5-15-10(16)7-19-12(15)18/h1-3,6H,4-5,7H2,(H,14,17)
別名:	~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-chloranyl-benzamide
定義日:	2020-12-14
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-chloranyl-benzamide

OO2

OO2
表記:	[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
組成式:	C16 H23 Cl N5 O7 P
SMILES:	O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2cnc3c(NC4CCCC4)nc(Cl)nc23
InChi:	InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)10-14(21-16)22(6-18-10)15-12(24)11(23)9(29-15)5-28-7-30(25,26)27/h6,8-9,11-12,15,23-24H,1-5,7H2,(H,19,20,21)(H2,25,26,27)/t9-,11-,12-,15-/m1/s1
定義日:	2020-03-23
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid

OO5

OO5
表記:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
組成式:	C16 H23 Cl N5 O7 P
SMILES:	O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23
InChi:	InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1
定義日:	2020-03-23
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid

PWN

PWN
表記:	2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid
組成式:	C12 H12 N2 O4
SMILES:	OC(=O)c1ccccc1C=NNC(=O)CCC=O
InChi:	InChI=1S/C12H12N2O4/c15-7-3-6-11(16)14-13-8-9-4-1-2-5-10(9)12(17)18/h1-2,4-5,7-8H,3,6H2,(H,14,16)(H,17,18)/b13-8+
定義日:	2020-04-30
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid

PWT

PWT
表記:	2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid
組成式:	C13 H16 N2 O4
SMILES:	OC(=O)c1ccccc1CNNC(=O)CCCC=O
InChi:	InChI=1S/C13H16N2O4/c16-8-4-3-7-12(17)15-14-9-10-5-1-2-6-11(10)13(18)19/h1-2,5-6,8,14H,3-4,7,9H2,(H,15,17)(H,18,19)
定義日:	2020-04-30
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid

R81

R81
表記:	N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide)
組成式:	C32 H36 N6 O4
SMILES:	C(NCc4ccc(C(=O)Nc3c(c(c2c(c(NC(c1ncc(cc1)CNCCO)=O)ccc2)C)ccc3)C)nc4)CO
InChi:	InChI=1S/C32H36N6O4/c1-21-25(5-3-7-27(21)37-31(41)29-11-9-23(19-35-29)17-33-13-15-39)26-6-4-8-28(22(26)2)38-32(42)30-12-10-24(20-36-30)18-34-14-16-40/h3-12,19-20,33-34,39-40H,13-18H2,1-2H3,(H,37,41)(H,38,42)
定義日:	2020-02-07
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide)

QNE

QNE
表記:	~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
組成式:	C28 H35 F2 N5 O
SMILES:	COc1cc(NC2CN(CCCF)C2)ccc1[CH]3N(CC4(F)CC4)[CH](C)Cc5c3ccc6n[nH]cc56
InChi:	InChI=1S/C28H35F2N5O/c1-18-12-23-21(6-7-25-24(23)14-31-33-25)27(35(18)17-28(30)8-9-28)22-5-4-19(13-26(22)36-2)32-20-15-34(16-20)11-3-10-29/h4-7,13-14,18,20,27,32H,3,8-12,15-17H2,1-2H3,(H,31,33)/t18-,27+/m1/s1
定義日:	2020-07-08
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine

QNH

QNH
表記:	6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine
組成式:	C24 H29 F3 N6
SMILES:	CCCN1CC(C1)Nc2ccc(nc2)[CH]3N(CC(F)(F)F)[CH](C)Cc4c3ccc5[nH]ncc45
InChi:	InChI=1S/C24H29F3N6/c1-3-8-32-12-17(13-32)30-16-4-6-22(28-10-16)23-18-5-7-21-20(11-29-31-21)19(18)9-15(2)33(23)14-24(25,26)27/h4-7,10-11,15,17,23,30H,3,8-9,12-14H2,1-2H3,(H,29,31)/t15-,23+/m1/s1
定義日:	2020-07-08
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine

QNK

QNK
表記:	6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
組成式:	C26 H32 F2 N6
SMILES:	C[CH]1Cc2c(ccc3n[nH]cc23)[CH](N1CC4(F)CC4)c5ccc(NC6CN(CCCF)C6)cn5
InChi:	InChI=1S/C26H32F2N6/c1-17-11-21-20(4-6-23-22(21)13-30-32-23)25(34(17)16-26(28)7-8-26)24-5-3-18(12-29-24)31-19-14-33(15-19)10-2-9-27/h3-6,12-13,17,19,25,31H,2,7-11,14-16H2,1H3,(H,30,32)/t17-,25+/m1/s1
定義日:	2020-07-08
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine

EOO

EOO
表記:	(1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
組成式:	C19 H22 N2 O5
SMILES:	COC(=O)N1CCCc2cc(NC(=O)[CH]3CC=CC[CH]3C(O)=O)ccc12
InChi:	InChI=1S/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1
定義日:	2020-01-17
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	(1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

ERR

ERR
表記:	2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
組成式:	C24 H22 N4 O3
SMILES:	COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc5n(C)ccc5c4
InChi:	InChI=1S/C24H22N4O3/c1-27-10-8-16-11-15(5-6-19(16)27)18-14-23-25-9-7-20(28(23)26-18)17-12-21(29-2)24(31-4)22(13-17)30-3/h5-14H,1-4H3
定義日:	2020-01-21
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine

ERX

ERX
表記:	2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
組成式:	C22 H21 N3 O3
SMILES:	COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc(C)cc4
InChi:	InChI=1S/C22H21N3O3/c1-14-5-7-15(8-6-14)17-13-21-23-10-9-18(25(21)24-17)16-11-19(26-2)22(28-4)20(12-16)27-3/h5-13H,1-4H3
定義日:	2020-01-21
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine

FKC

FKC
表記:	(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
組成式:	C28 H48 O3
SMILES:	C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O
InChi:	InChI=1S/C28H48O3/c1-18(6-11-25(29)30)22-9-10-23-21-8-7-20-16-19(17-26(2,3)31)12-14-27(20,4)24(21)13-15-28(22,23)5/h18-24,31H,6-17H2,1-5H3,(H,29,30)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
定義日:	2020-05-29
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

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