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PDB Info pages Status search Chemie search: 2231 results BIRD

8XO

8XO
Name:	2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid
Formula:	C18 H30 N4 O3
SMILES:	OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN=[N+]=[N-]
InChi:	InChI=1S/C18H30N4O3/c19-22-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(23)15-20-16-18(24)25/h11,13,15H,1-10,12,14,16H2,(H,24,25)/b13-11+,20-15+
Definition date:	2017-11-02
Last modified:	2017-11-17
Release date:	2017-11-22
Identifier:	2-[(~{E})-[(~{E})-16-azido-2-oxidanylidene-hexadec-3-enylidene]amino]ethanoic acid

8Y0

8Y0
Name:	(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
Formula:	C41 H51 F3 N6 O5
SMILES:	OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
InChi:	InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+
Definition date:	2017-11-06
Last modified:	2017-11-17
Release date:	2017-11-22

DYJ

DYJ
Name:	1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
Formula:	C10 H13 N O5
SMILES:	O=C(C1N(/C(C)=C/C(C(=O)O)=O)CCC1)O
InChi:	InChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1
Definition date:	2017-11-16
Last modified:	2017-11-17
Release date:	2017-11-22
Identifier:	1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline

9GB

9GB
Name:	[(~{E})-3-methylhex-2-enyl] dihydrogen phosphate
Formula:	C7 H15 O4 P
SMILES:	CCCC(C)=CCO[P](O)(O)=O
InChi:	InChI=1S/C7H15O4P/c1-3-4-7(2)5-6-11-12(8,9)10/h5H,3-4,6H2,1-2H3,(H2,8,9,10)/b7-5+
Definition date:	2017-05-18
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	[(~{E})-3-methylhex-2-enyl] dihydrogen phosphate

9GE

9GE
Name:	(~{E})-13-methyltetradec-2-enoic acid
Formula:	C15 H28 O2
SMILES:	CC(C)CCCCCCCCCC=CC(O)=O
InChi:	InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11+
Definition date:	2017-05-18
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	(~{E})-13-methyltetradec-2-enoic acid

SJZ

SJZ
Name:	(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
Formula:	C22 H18 O3
SMILES:	Cc1c(cccc1c2cc(C=CC(O)=O)ccc2O)c3ccccc3
InChi:	InChI=1S/C22H18O3/c1-15-18(17-6-3-2-4-7-17)8-5-9-19(15)20-14-16(10-12-21(20)23)11-13-22(24)25/h2-14,23H,1H3,(H,24,25)/b13-11+
Definition date:	2016-12-12
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid

7O0

7O0
Name:	(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid
Formula:	C22 H18 O3
SMILES:	OC(=O)C=Cc1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2
InChi:	InChI=1S/C22H18O3/c23-21-11-9-17(10-12-22(24)25)15-20(21)19-8-4-7-18(14-19)13-16-5-2-1-3-6-16/h1-12,14-15,23H,13H2,(H,24,25)/b12-10+
Definition date:	2016-11-30
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid

4CU

4CU
Name:	(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid
Formula:	C21 H22 O4
SMILES:	CCCOc1ccc(CC=C)cc1c2cc(C=CC(O)=O)ccc2O
InChi:	InChI=1S/C21H22O4/c1-3-5-15-7-10-20(25-12-4-2)18(14-15)17-13-16(6-9-19(17)22)8-11-21(23)24/h3,6-11,13-14,22H,1,4-5,12H2,2H3,(H,23,24)/b11-8+
Definition date:	2016-12-05
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid

BUV

BUV
Name:	4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
Formula:	C28 H23 Cl N6 O4
SMILES:	OC(=O)c1ccc(NC(=O)[CH]2[CH](CCN2C(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1
InChi:	InChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid

BUY

BUY
Name:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
Formula:	C27 H21 Cl N6 O4
SMILES:	OC(=O)c1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4cc(Cl)ccc4n5cnnn5)cc1
InChi:	InChI=1S/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/m0/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

BVJ

BVJ
Name:	methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
Formula:	C28 H23 Cl F N7 O4
SMILES:	COC(=O)Nc1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c(F)c(Cl)ccc4n5cnnn5)cc1
InChi:	InChI=1S/C28H23ClFN7O4/c1-41-28(40)33-19-8-6-18(7-9-19)32-27(39)26-20-5-3-2-4-17(20)14-15-36(26)24(38)13-10-21-23(37-16-31-34-35-37)12-11-22(29)25(21)30/h2-13,16,26H,14-15H2,1H3,(H,32,39)(H,33,40)/b13-10+/t26-/m0/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate

BVM

BVM
Name:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
Formula:	C36 H34 Cl N7 O7
SMILES:	CCOC(=O)[CH]1CCCN(C1)C(=O)c2cccc3[CH](N(CCc23)C(=O)C=Cc4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc(cc6)C(O)=O
InChi:	InChI=1S/C36H34ClN7O7/c1-2-51-36(50)24-5-4-17-42(20-24)34(47)29-7-3-6-28-27(29)16-18-43(32(28)33(46)39-26-12-8-22(9-13-26)35(48)49)31(45)15-10-23-19-25(37)11-14-30(23)44-21-38-40-41-44/h3,6-15,19,21,24,32H,2,4-5,16-18,20H2,1H3,(H,39,46)(H,48,49)/b15-10+/t24-,32-/m0/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

I5W

I5W
Name:	(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
Formula:	C22 H18 O3
SMILES:	Cc1ccc(cc1c2cc(C=CC(O)=O)ccc2O)c3ccccc3
InChi:	InChI=1S/C22H18O3/c1-15-7-10-18(17-5-3-2-4-6-17)14-19(15)20-13-16(8-11-21(20)23)9-12-22(24)25/h2-14,23H,1H3,(H,24,25)/b12-9+
Definition date:	2016-12-02
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid

J57

J57
Name:	(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid
Formula:	C18 H18 O3
SMILES:	CC(C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O
InChi:	InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+
Definition date:	2016-12-06
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid

9G5

9G5
Name:	(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
Formula:	C26 H24 Cl N3 O3
SMILES:	CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4C(=O)Nc5ccc(Cl)cc45
InChi:	InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+
Definition date:	2017-05-18
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one

D3D

D3D
Name:	(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
Formula:	C40 H77 O10 P
SMILES:	P(OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=CCCCCCCCC)=O)=O
InChi:	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17+/t37-,38+/m1/s1
Definition date:	2017-10-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate

8WE

8WE
Name:	(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
Formula:	C29 H45 N O6
SMILES:	CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2C[CH](C)C[CH](CCCC(=O)C[CH](C)CCCC(=O)O1)O2)C
InChi:	InChI=1S/C29H45NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-7,13,18,20-21,24-26,29,34H,8-12,14-17,19H2,1-4H3,(H,30,32)/b6-5+,13-7-,22-18+/t20-,21-,24+,25+,26+,29+/m1/s1
Definition date:	2017-03-16
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide

GR7

GR7
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate
Formula:	C32 H42 N2 O9 S
SMILES:	c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC
InChi:	InChI=1S/C32H42N2O9S/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1
Definition date:	2017-07-28
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate

XLB

XLB
Name:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
Formula:	C15 H12 B Cl O4
SMILES:	c2c(cc(C=Cc1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
InChi:	InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid

XLO

XLO
Name:	3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
Formula:	C15 H11 Cl O3
SMILES:	c2ccc(C=Cc1c(cc(cc1)O)Cl)cc2C(O)=O
InChi:	InChI=1S/C15H11ClO3/c16-14-9-13(17)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,17H,(H,18,19)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid

S2L

S2L
Name:	5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Formula:	C14 H11 Cl O3
SMILES:	c1c(cc(cc1O)[C@H]=Cc2c(cc(cc2)O)Cl)O
InChi:	InChI=1S/C14H11ClO3/c15-14-8-11(16)4-3-10(14)2-1-9-5-12(17)7-13(18)6-9/h1-8,16-18H/b2-1+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol

XOS

XOS
Name:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Formula:	C15 H12 O3
SMILES:	c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
InChi:	InChI=1S/C15H12O3/c16-14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)15(17)18/h1-10,16H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid

S4B

S4B
Name:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:	C14 H13 B O4
SMILES:	c2(ccc(C=Cc1cc(O)cc(O)c1)cc2)B(O)O
InChi:	InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

XBS

XBS
Name:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
Formula:	C15 H13 B O4
SMILES:	c2c(cc(C=Cc1ccc(B(O)O)cc1)cc2)C(O)=O
InChi:	InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid

9UE

9UE
Name:	Jasplakinolide
Formula:	C36 H45 Br N4 O6
SMILES:	C[CH]1C[CH](C)C=C(C)C[CH](C)C(=O)N[CH](C)C(=O)N(C)[CH](Cc2c(Br)[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4
InChi:	InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
Definition date:	2017-07-13
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(4~{R},7~{R},10~{S},13~{S},15~{E},17~{R},19~{S})-7-[(2-bromanyl-1~{H}-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

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